methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate

C30H49N3O6 — CID 18049012

About methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate (PubChem CID 18049012) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
• PubChem CID: 18049012
• Molecular Formula: C30H49N3O6
• Molecular Weight: 547.74 g/mol
• Exact Mass: 547.36
• IUPAC Name: methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate
• SMILES: CCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1
• InChI: InChI=1S/C30H49N3O6/c1-8-9-10-11-12-16-19-33(28(36)24(20-22(2)3)32-29(37)39-30(4,5)6)26(23-17-14-13-15-18-23)27(35)31-21-25(34)38-7/h13-15,17-18,22,24,26H,8-12,16,19-21H2,1-7H3,(H,31,35)(H,32,37)
• InChIKey: SDRCSCWQPSGVDX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.74
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate (CID 18049012) is methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate is CCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1.

What is the InChIKey of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate?

The InChIKey is SDRCSCWQPSGVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-8-9-10-11-12-16-19-33(28(36)24(20-22(2)3)32-29(37)39-30(4,5)6)26(23-17-14-13-15-18-23)27(35)31-21-25(34)38-7/h13-15,17-18,22,24,26H,8-12,16,19-21H2,1-7H3,(H,31,35)(H,32,37).

What are the key properties of methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate?

methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate has a molecular weight of 547.74 g/mol, XLogP of 5.15, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-octylamino]-2-phenylacetyl]amino]acetate is sourced from PubChem (CID 18049012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).